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Experimental and theoretical dipole moments (conformer A); components in the crystal coordinate system
|
|
Experiment, crystal | P-B3LYP/3-21G*, crystal | M-B3LYP/6-31G**, isolated molecule | |
|---|---|---|---|---|
| μ (multipole) | μ (AIM) | μ (multipole) | μ (AIM) | |
| |μ| (Debye) | 18.6 | 17.5 | 14.1 | 13.4 |
| μx | −16.0 | −14.2 | −12.8 | |
| μy | 6.8 | 5.5 | 1.2 | |
| μz | 6.7 | 8.4 | 5.8 | |
